Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51999
- Core Entity Id
- 95010
- Source Entity Count
- 1
- Preferred Name
- Emodin
- Name En
- Pubchem Id
- 3220
- Smiles Canonical
- *.Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
- Molecular Formula
- C15H10O5|C15H10O8S|C15H12O5|C15H9O5
- Molecular Weight
- 270.2370
- Inchikey
- RHMXXJGYXNZAPX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- 24.3983
- Mol Logp
- 2.5680
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 94.8300
- Molecular Volume
- 234.2600
- Alogp
- 2.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Emodin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
emodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小决明
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassia Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
决明子小决明Cassia Seed2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN042613
Itcmdb Generated
ITX-INGREDIENT-E1DBE4562D24
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52192
Jx
2.20781
Jy
2.2845
Bic
0.72497
Cic
0.8
Phi
2.72076
Sic
0.81489
Log D
1.56
Sc 0
20
Sc 1
22
Sc 2
34
Type
Blood ingredients,Other ingredients,QC ingredients
Alog P
2.568
Chi 0
14.6019
Chi 1
9.39675
Chi 2
9.30836
Pmi X
126.155
Energy
26.57
Sc 3 C
10
Sc 3 P
48
Smiles
[*].c1(O[H])c([H])c(O[H])c(C(=O)c(c(O[H])c([H])c(C([H])([H])[H])c2[H])c2C3=O)c3c1[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.92804
Chi 3 P
7.76521
Chi V 0
10.6222
Chi V 1
6.13248
Chi V 2
5.09929
C Count
15
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.39062
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.274
Chi 3 Ch
0
Dipole X
-2.30375
Dipole Y
1.5149
Dipole Z
1.12244
Iac Mean
1.46148
Is Chiral
0
Ob Score
24.39832432
Suppress
0
Tcm Name
决明子
Admet Bbb
-1.269
Chi V 3 C
0.81236
Chi V 3 P
3.69514
Es Sum D O
24.74
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
46.7674
Jurs Rasa
0.51352
Jurs Rncg
0.19306
Jurs Rncs
9.22586
Jurs Rpcg
0.22
Jurs Rpcs
0.63765
Jurs Rpsa
0.48647
Jurs Sasa
423.764
Jurs Tasa
217.615
Jurs Tpsa
206.149
Num Atoms
21
Num Bonds
22
Num Rings
3
Shadow Xy
66.4148
Shadow Xz
49.0867
Shadow Yz
37.7132
Shadow Nu
1.69585
Tcm Name2
小决明
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/小决明/structure/emodin.mol2
Chi V 3 Ch
0
Dipole Mag
2.97691
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
29.131
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9289
Kappa 2 Am
4.20882
Kappa 3 Am
1.79329
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.003
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.748
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.149
Es Sum S Ch3
1.687
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.044
Jurs Dpsa 3
79.9599
Jurs Fnsa 1
0.8729
Jurs Fnsa 2
-1.64788
Jurs Fnsa 3
-0.17825
Jurs Fpsa 1
0.12709
Jurs Fpsa 2
0.10183
Jurs Fpsa 3
0.01043
Jurs Pnsa 1
369.904
Jurs Pnsa 2
-698.311
Jurs Pnsa 3
-75.536
Jurs Ppsa 1
53.8603
Jurs Ppsa 3
4.4239
Jurs Wnsa 1
156.752
Jurs Wnsa 2
-295.919
Jurs Wnsa 3
-32.0095
Jurs Wpsa 1
22.8241
Jurs Wpsa 3
1.87469
Num Pi Bonds
0
Tcm Name En
Cassia Seed
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
97.048
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
1.36
Admet Ext Ppb
-2.43488
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
2
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.69915
Shadow Xyfrac
0.63263
Shadow Xzfrac
0.57559
Shadow Yzfrac
0.60921
Strain Energy
30.24
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
270.053
Molecular Sasa
434.329
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0259
Shadow Ylength
8.72953
Shadow Zlength
7.09137
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
3
Molecular Savol
392.006
Molecule Weight
270.25
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.88105
Admet Solubility
-2.254
Minimized Energy
-3.67
Molecular Volume
234.26
Molecular Weight
270.237
Molecule Formula
C15H10O5|C15H10O8S|C15H12O5|C15H9O5
Num Macro Chains
0
Molecular Formula
C15H10*O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.258
Admet Ext Hepatotoxic
3.52345
Admet Unknown Alog P98
0
Molecular Surface Area
300.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.407
Admet Ext Ppb Applicability#Md
9.73951
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3105
Admet Ext Ppb Applicability#Mdpvalue
0.952447
Molecular Fractional Polar Surface Area
0.315
Admet Ext Hepatotoxic Applicability#Md
8.55447
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001491
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.679715